Modeling Solvent Environments

Author : Michael Feig
Publisher : John Wiley & Sons
Page : 334 pages
File Size : 42,8 Mb
Release : 2009-12-09
Category : Science
ISBN : 9783527629268

Get Book

Modeling Solvent Environments by Michael Feig Pdf

A comprehensive view of the current methods for modeling solvent environments with contributions from the leading researchers in the field. Throughout, the emphasis is placed on the application of such models in simulation studies of biological processes, although the coverage is sufficiently broad to extend to other systems as well. As such, this monograph treats a full range of topics, from statistical mechanics-based approaches to popular mean field formalisms, coarse-grained solvent models, more established explicit, fully atomic solvent models, and recent advances in applying ab initio methods for modeling solvent properties.

Author : Stefan Trapp,Michael Matthies
Publisher : Springer Science & Business Media
Page : 298 pages
File Size : 52,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642804298

Get Book

Chemodynamics and Environmental Modeling by Stefan Trapp,Michael Matthies Pdf

Partitioning of chemicals in the environment and its modeling is becoming an important field in environmental science and engineering. This book enables students, researchers, and interested laymen to enter the field of environmental modeling in a fast and effective way. The book contains modeling software (CemoS V 1.10), data sets and the CemoS handbook. Each chapter contains examples and exercises.

Author : Andrew Gamble
Publisher : Springer
Page : 332 pages
File Size : 48,6 Mb
Release : 2014-11-13
Category : Science
ISBN : 9783319099767

Get Book

Protein Modelling by Andrew Gamble Pdf

In this volume, a detailed description of cutting-edge computational methods applied to protein modeling as well as specific applications are presented. Chapters include: the application of Car-Parrinello techniques to enzyme mechanisms, the outline and application of QM/MM methods, polarizable force fields, recent methods of ligand docking, molecular dynamics related to NMR spectroscopy, computer optimization of absorption, distribution, metabolism and excretion extended by toxicity for drugs, enzyme design and bioinformatics applied to protein structure prediction. A keen emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight in up-to-date protein modeling. The inclusion of descriptive, color figures will allow the reader to get a pictorial representation of complicated structural issues.

Author : Ralph A. Wheeler,David Spellmeyer
Publisher : Elsevier
Page : 271 pages
File Size : 53,9 Mb
Release : 2008-10-30
Category : Science
ISBN : 9780080932781

Get Book

Annual Reports in Computational Chemistry by Ralph A. Wheeler,David Spellmeyer Pdf

Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry. * Broad coverage of computational chemistry and up-to-date information * Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Author : Jianzhong Wu
Publisher : Springer
Page : 324 pages
File Size : 55,7 Mb
Release : 2016-12-17
Category : Science
ISBN : 9789811025020

Get Book

Variational Methods in Molecular Modeling by Jianzhong Wu Pdf

This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.

Author : Bharat A. Bhanvase,Rajendra P. Ugwekar
Publisher : CRC Press
Page : 370 pages
File Size : 46,6 Mb
Release : 2016-10-14
Category : Science
ISBN : 9781315342221

Get Book

Process Modeling, Simulation, and Environmental Applications in Chemical Engineering by Bharat A. Bhanvase,Rajendra P. Ugwekar Pdf

In this valuable volume, new and original research on various topics on chemical engineering and technology is presented on modeling and simulation, material synthesis, wastewater treatment, analytical techniques, and microreactors. The research presented here can be applied to technology in food, paper and pulp, polymers, petrochemicals, surface coatings, oil technology aspects, among other uses. The book is divided into five sections: modeling and simulation environmental applications materials and applications processes and applications analytical methods Topics include: modeling and simulation of chemical processes process integration and intensification separation processes advances in unit operations and processes chemical reaction engineering fuel and energy advanced materials CFD and transport processes wastewater treatment The valuable research presented here will be of interest to researchers, scientists, industry practitioners, as well as upper-level students.

Author : Lucia Banci,Peter Comba
Publisher : Springer Science & Business Media
Page : 471 pages
File Size : 50,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401151719

Get Book

Molecular Modeling and Dynamics of Bioinorganic Systems by Lucia Banci,Peter Comba Pdf

A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.

Author : Guohui Li
Publisher : Elsevier
Page : 399 pages
File Size : 51,6 Mb
Release : 2024-03-28
Category : Science
ISBN : 9780323959186

Get Book

Chemical Theory and Multiscale Simulation in Biomolecules by Guohui Li Pdf

Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods. Presents computational theory alongside case studies to help readers understand the use of simulation in practice Includes extensive examples of different types of simulation methods and approaches to result analysis Provides an overview of the current academic frontier and research challenges, encouraging creativity and directing attention to current problems

Author : James D. Kubicki
Publisher : John Wiley & Sons
Page : 440 pages
File Size : 46,7 Mb
Release : 2016-07-22
Category : Science
ISBN : 9781118845165

Get Book

Molecular Modeling of Geochemical Reactions by James D. Kubicki Pdf

Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.

Author : Philipp Nicolas Depta
Publisher : Cuvillier Verlag
Page : 297 pages
File Size : 49,6 Mb
Release : 2024-02-27
Category : Electronic
ISBN : 9783736969728

Get Book

Physics-Based and Data-Driven Mulitiscale Modeling of the Structural Formation in Macromolecular Systems (Band 25) by Philipp Nicolas Depta Pdf

In order to improve knowledge on macromolecular structural formation and self-assembly, this work proposes a physics-based and data-driven multiscale modeling framework capable of describing structural formation on micro-meter and milli-second scales near molecular-level precision. The framework abstracts macromolecules as anisotropic unit objects and models the interactions and environment using data-driven approaches. The models are parameterized in a bottom-up fashion and validated top-down by comparison with literature and collaborator data for self-assembly of three model system: alginate gelation, hepatitis B virus capsids, and the pyruvate dehydrogenase complex.

Author : David Pekelney,Rand Corporation
Publisher : Unknown
Page : 150 pages
File Size : 44,7 Mb
Release : 1991
Category : Environmental policy
ISBN : IND:30000009714050

Get Book

Analyzing Environmental Policies for Chlorinated Solvents with a Model of Markets and Regulations by David Pekelney,Rand Corporation Pdf

Author : Christian Reichardt,Thomas Welton
Publisher : John Wiley & Sons
Page : 722 pages
File Size : 55,9 Mb
Release : 2011-08-04
Category : Science
ISBN : 9783527642137

Get Book

Solvents and Solvent Effects in Organic Chemistry by Christian Reichardt,Thomas Welton Pdf

Now in its 4th edition, this book remains the ultimate reference for all questions regarding solvents and solvent effects in organic chemistry. Retaining its proven concept, there is no other book which covers the subject in so much depth, the handbook is completely updated and contains 15% more content, including new chapters on "Solvents and Green chemistry", "Classification of Solvents by their Environmental Impact", and "Ionic Liquids". An essential part of every organic chemist's library.

Author : Suvranu De,Wonmuk Hwang,Ellen Kuhl
Publisher : Springer
Page : 287 pages
File Size : 48,7 Mb
Release : 2014-10-10
Category : Technology & Engineering
ISBN : 9781447165996

Get Book

Multiscale Modeling in Biomechanics and Mechanobiology by Suvranu De,Wonmuk Hwang,Ellen Kuhl Pdf

Presenting a state-of-the-art overview of theoretical and computational models that link characteristic biomechanical phenomena, this book provides guidelines and examples for creating multiscale models in representative systems and organisms. It develops the reader's understanding of and intuition for multiscale phenomena in biomechanics and mechanobiology, and introduces a mathematical framework and computational techniques paramount to creating predictive multiscale models. Biomechanics involves the study of the interactions of physical forces with biological systems at all scales – including molecular, cellular, tissue and organ scales. The emerging field of mechanobiology focuses on the way that cells produce and respond to mechanical forces – bridging the science of mechanics with the disciplines of genetics and molecular biology. Linking disparate spatial and temporal scales using computational techniques is emerging as a key concept in investigating some of the complex problems underlying these disciplines. Providing an invaluable field manual for graduate students and researchers of theoretical and computational modelling in biology, this book is also intended for readers interested in biomedical engineering, applied mechanics and mathematical biology.

Author : Anonim
Publisher : Walter de Gruyter
Page : 452 pages
File Size : 55,5 Mb
Release : 2013-08-01
Category : Science
ISBN : 9783110298345

Get Book

Complex Flavoproteins, Dehydrogenases and Physical Methods by Anonim Pdf

The dynamic field of flavin and flavoprotein biochemistry has seen rapid advancement in recent years. This comprehensive two volume set provides an overview of all aspects of contemporary research in this important class of enzymes. Topics treated include flavoproteins involved in energy generation, signal transduction and electron transfer (including respiration); oxygen activation by flavoproteins; the biology and biochemistry of complex flavoproteins; flavin and flavoprotein photochemistry/photophysics as well as biotechnological applications of flavoproteins. Recent developments in this field include new structures (including those of large membrane-integral electron transfer complexes containing FMN or FAD), elucidation of the role of flavoproteins in cell signalling pathways (including both phototaxis and the circadian cycle) and important new insights into the reaction mechanisms of flavin-containing enzymes. This volume focusing on complex flavoproteins and physical methods is an essential reference for all researchers in biochemistry, chemistry, photochemistry and photophysics working on flavoenzymes.

Author : Giovanni Salvi
Publisher : Sudwestdeutscher Verlag Fur Hochschulschriften AG
Page : 108 pages
File Size : 54,6 Mb
Release : 2009
Category : Electronic
ISBN : 3838107713

Get Book

Explicit solvent effects on protein physics by Giovanni Salvi Pdf

Protein folding stands as one of the major interdisciplinary challenges of the last fifteen years, involving biology, chemistry, medicine and physics. In this book solvent effects, and the related hydrophobic effect, on proteins are investigated. Using a simple lattice model of proteins, in which the solvent is semi-explicitly taken into account, thermodynamical quantities can be investigated and the crucial role the solvent plays in protein folding can be demonstrated. Of particular relevance is our observation that a simple model, in which the potential energy is described in terms of the interactions between amino-acids only, does not correctly reproduce solvent effects. Approaches like this, in which solvent effects are treated implicitly, are commonly employed in many of more sophisticated models for protein folding dynamics. Our results are then of great importance as they suggest the treatment of the solvent in these models may need to be re-examined.